8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline

C31H27ClN2O — CID 10205978

IUPAC8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(C(Cc3cc[n+]([O-])cc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIInChI=1S/C31H27ClN2O/c1-21(2)27-19-26-7-4-14-33-31(26)30(20-27)25-6-3-5-24(18-25)29(23-8-10-28(32)11-9-23)17-22-12-15-34(35)16-13-22/h3-16,18-21,29H,17H2,1-2H3
InChIKeyYPVISLYCIGDNCE-UHFFFAOYSA-N
MW479.02 g/mol
LogP7.69
Rot. Bonds6

About 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline

8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline (PubChem CID 10205978) has the molecular formula C31H27ClN2O and a molecular weight of 479.02 g/mol. Its IUPAC name is 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline
PubChem CID10205978
Molecular FormulaC31H27ClN2O
Molecular Weight479.02 g/mol
Exact Mass478.18
IUPAC Name8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(C(Cc3cc[n+]([O-])cc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIInChI=1S/C31H27ClN2O/c1-21(2)27-19-26-7-4-14-33-31(26)30(20-27)25-6-3-5-24(18-25)29(23-8-10-28(32)11-9-23)17-22-12-15-34(35)16-13-22/h3-16,18-21,29H,17H2,1-2H3
InChIKeyYPVISLYCIGDNCE-UHFFFAOYSA-N
XLogP7.69
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline (CID 10205978) is 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline is CC(C)c1cc(-c2cccc(C(Cc3cc[n+]([O-])cc3)c3ccc(Cl)cc3)c2)c2ncccc2c1.
What is the InChIKey of 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline?
The InChIKey is YPVISLYCIGDNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O/c1-21(2)27-19-26-7-4-14-33-31(26)30(20-27)25-6-3-5-24(18-25)29(23-8-10-28(32)11-9-23)17-22-12-15-34(35)16-13-22/h3-16,18-21,29H,17H2,1-2H3.
What are the key properties of 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline?
8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline has a molecular weight of 479.02 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 10205978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).